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DOE OSTI · 1272777

Materials Data on Tl2HPtC5N5O by Materials Project

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Abstract

PtTl2C5N5HO crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PtTl2C5N5HO sheet oriented in the (1, 0, 0) direction. Pt2+ is bonded in a distorted single-bond geometry to one O2- atom. The Pt–O bond length is 2.09 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Tl–N bond distances ranging from 2.90–3.40 Å. The Tl–O bond length is 2.68 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Tl–N bond distances ranging from 3.05–3.16 Å. The Tl–O bond length is 2.78 Å. There are five inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+2.40+ site, C+2.40+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fifth C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one Tl1+ and one C+2.40+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two Tl1+ and one C+2.40+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C+2.40+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C+2.40+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C+2.40+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted single-bond geometry to one Pt2+, two Tl1+, and one H1+ atom.

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36 MATERIALS SCIENCEC-H-N-O-Pt-Tlcrystal structureTl2HPtC5N5O

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2020-04-30. Materials Data on Tl2HPtC5N5O by Materials Project. https://doi.org/10.17188/1272777

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36 MATERIALS SCIENCE↗